(1S,19R,21R,25S,28R,29S)-28-acetyl-25-tert-butyl-29-fluoro-7-methoxy-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione

C31H41FN4O6 — CID 138747635

About (1S,19R,21R,25S,28R,29S)-28-acetyl-25-tert-butyl-29-fluoro-7-methoxy-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione

(1S,19R,21R,25S,28R,29S)-28-acetyl-25-tert-butyl-29-fluoro-7-methoxy-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione (PubChem CID 138747635) has the molecular formula C31H41FN4O6 and a molecular weight of 584.69 g/mol. Its IUPAC name is (1S,19R,21R,25S,28R,29S)-28-acetyl-25-tert-butyl-29-fluoro-7-methoxy-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione.

Molecular Properties

• Compound Name: (1S,19R,21R,25S,28R,29S)-28-acetyl-25-tert-butyl-29-fluoro-7-methoxy-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione
• PubChem CID: 138747635
• Molecular Formula: C31H41FN4O6
• Molecular Weight: 584.69 g/mol
• Exact Mass: 584.30
• IUPAC Name: (1S,19R,21R,25S,28R,29S)-28-acetyl-25-tert-butyl-29-fluoro-7-methoxy-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione
• SMILES: COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2C[C@H]2CCCCCC3)[C@H](C(C)=O)[C@@H]1F
• InChI: InChI=1S/C31H41FN4O6/c1-17(37)26-25(32)24-16-36(26)29(38)27(31(2,3)4)35-30(39)42-23-14-18(23)10-8-6-7-9-11-21-28(41-24)34-22-15-19(40-5)12-13-20(22)33-21/h12-13,15,18,23-27H,6-11,14,16H2,1-5H3,(H,35,39)/t18-,23-,24+,25-,26-,27-/m1/s1
• InChIKey: OZVKPKRNMOGSPR-BQBYKZPFSA-N
• XLogP: 4.56
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.69
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,19R,21R,25S,28R,29S)-28-acetyl-25-tert-butyl-29-fluoro-7-methoxy-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione?

The IUPAC name of (1S,19R,21R,25S,28R,29S)-28-acetyl-25-tert-butyl-29-fluoro-7-methoxy-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione (CID 138747635) is (1S,19R,21R,25S,28R,29S)-28-acetyl-25-tert-butyl-29-fluoro-7-methoxy-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione.

What is the SMILES notation for (1S,19R,21R,25S,28R,29S)-28-acetyl-25-tert-butyl-29-fluoro-7-methoxy-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione?

The canonical SMILES for (1S,19R,21R,25S,28R,29S)-28-acetyl-25-tert-butyl-29-fluoro-7-methoxy-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione is COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2C[C@H]2CCCCCC3)[C@H](C(C)=O)[C@@H]1F.

What is the InChIKey of (1S,19R,21R,25S,28R,29S)-28-acetyl-25-tert-butyl-29-fluoro-7-methoxy-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione?

The InChIKey is OZVKPKRNMOGSPR-BQBYKZPFSA-N. The full InChI is InChI=1S/C31H41FN4O6/c1-17(37)26-25(32)24-16-36(26)29(38)27(31(2,3)4)35-30(39)42-23-14-18(23)10-8-6-7-9-11-21-28(41-24)34-22-15-19(40-5)12-13-20(22)33-21/h12-13,15,18,23-27H,6-11,14,16H2,1-5H3,(H,35,39)/t18-,23-,24+,25-,26-,27-/m1/s1.

What are the key properties of (1S,19R,21R,25S,28R,29S)-28-acetyl-25-tert-butyl-29-fluoro-7-methoxy-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione?

(1S,19R,21R,25S,28R,29S)-28-acetyl-25-tert-butyl-29-fluoro-7-methoxy-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione has a molecular weight of 584.69 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,19R,21R,25S,28R,29S)-28-acetyl-25-tert-butyl-29-fluoro-7-methoxy-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione is sourced from PubChem (CID 138747635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).